5-(4-methoxycyclohexyl)-2-propyloxane;4,5,6-trifluoro-7-propyl-9H-xanthene-3-carbaldehyde

C32H41F3O4 — CID 144734076

IUPAC5-(4-methoxycyclohexyl)-2-propyloxane;4,5,6-trifluoro-7-propyl-9H-xanthene-3-carbaldehyde
SMILESCCCC1CCC(C2CCC(OC)CC2)CO1.CCCc1cc2c(c(F)c1F)Oc1c(ccc(C=O)c1F)C2
InChIInChI=1S/C17H13F3O2.C15H28O2/c1-2-3-9-6-12-7-10-4-5-11(8-21)14(19)16(10)22-17(12)15(20)13(9)18;1-3-4-15-10-7-13(11-17-15)12-5-8-14(16-2)9-6-12/h4-6,8H,2-3,7H2,1H3;12-15H,3-11H2,1-2H3
InChIKeyXCJCOIGHFJBQOB-UHFFFAOYSA-N
MW546.67 g/mol
LogP8.35
Rot. Bonds7

About 5-(4-methoxycyclohexyl)-2-propyloxane;4,5,6-trifluoro-7-propyl-9H-xanthene-3-carbaldehyde

5-(4-methoxycyclohexyl)-2-propyloxane;4,5,6-trifluoro-7-propyl-9H-xanthene-3-carbaldehyde (PubChem CID 144734076) has the molecular formula C32H41F3O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is 5-(4-methoxycyclohexyl)-2-propyloxane;4,5,6-trifluoro-7-propyl-9H-xanthene-3-carbaldehyde.

Molecular Properties

Compound Name5-(4-methoxycyclohexyl)-2-propyloxane;4,5,6-trifluoro-7-propyl-9H-xanthene-3-carbaldehyde
PubChem CID144734076
Molecular FormulaC32H41F3O4
Molecular Weight546.67 g/mol
Exact Mass546.30
IUPAC Name5-(4-methoxycyclohexyl)-2-propyloxane;4,5,6-trifluoro-7-propyl-9H-xanthene-3-carbaldehyde
SMILESCCCC1CCC(C2CCC(OC)CC2)CO1.CCCc1cc2c(c(F)c1F)Oc1c(ccc(C=O)c1F)C2
InChIInChI=1S/C17H13F3O2.C15H28O2/c1-2-3-9-6-12-7-10-4-5-11(8-21)14(19)16(10)22-17(12)15(20)13(9)18;1-3-4-15-10-7-13(11-17-15)12-5-8-14(16-2)9-6-12/h4-6,8H,2-3,7H2,1H3;12-15H,3-11H2,1-2H3
InChIKeyXCJCOIGHFJBQOB-UHFFFAOYSA-N
XLogP8.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 5-(4-methoxycyclohexyl)-2-propyloxane;4,5,6-trifluoro-7-propyl-9H-xanthene-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4,5,6-trifluoro-7-propyl-9H-xanthen-3-yl) 4-(6-propyloxan-3-yl)cyclohexane-1-carboxylate
CID 118891427
3,4,5-trifluoro-2-propyl-6-[2-[5-(4-propylcyclohexyl)oxan-2-yl]ethyl]-9H-xanthene
CID 118891106
3,4,5-trifluoro-2-propyl-6-[2-(5-propyloxan-2-yl)ethyl]-9H-xanthene
CID 118891441
6-ethoxy-3,4,5-trifluoro-2-[4-(6-propyloxan-3-yl)cyclohexyl]-9H-xanthene
CID 118890899
6-[2-(2,3-difluoro-4-propylphenyl)ethyl]-3,4,5-trifluoro-2-propyl-9H-xanthene
CID 118891250
5-(4-methoxycyclohexyl)-2-[2-(4-propylphenyl)ethyl]oxane
CID 58620522
6-[(E)-4-butan-2-yloxy-3-methylbut-1-enyl]-3,4,5-trifluoro-2-propyl-9H-xanthene
CID 144733973
6-[difluoro-(4-propylcyclohexyl)methoxy]-3,4,5-trifluoro-2-propyl-9H-xanthene
CID 118891189
5-(4-methoxycyclohexyl)-2-[2-(4-propylcyclohexyl)ethyl]oxane
CID 58620448
6-ethoxy-3,4,5-trifluoro-2-[6-[2-(4-propylcyclohexyl)ethyl]oxan-3-yl]-9H-xanthene
CID 118891203
3,4,5-trifluoro-6-[4-[(E)-prop-1-enyl]cyclohexyl]-2-propyl-9H-xanthene
CID 118891328
2-ethoxy-3,4,5-trifluoro-6-[(E)-2-(4-propylcyclohexyl)ethenyl]-9H-xanthene
CID 118891426

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxycyclohexyl)-2-propyloxane;4,5,6-trifluoro-7-propyl-9H-xanthene-3-carbaldehyde?
The IUPAC name of 5-(4-methoxycyclohexyl)-2-propyloxane;4,5,6-trifluoro-7-propyl-9H-xanthene-3-carbaldehyde (CID 144734076) is 5-(4-methoxycyclohexyl)-2-propyloxane;4,5,6-trifluoro-7-propyl-9H-xanthene-3-carbaldehyde.
What is the SMILES notation for 5-(4-methoxycyclohexyl)-2-propyloxane;4,5,6-trifluoro-7-propyl-9H-xanthene-3-carbaldehyde?
The canonical SMILES for 5-(4-methoxycyclohexyl)-2-propyloxane;4,5,6-trifluoro-7-propyl-9H-xanthene-3-carbaldehyde is CCCC1CCC(C2CCC(OC)CC2)CO1.CCCc1cc2c(c(F)c1F)Oc1c(ccc(C=O)c1F)C2.
What is the InChIKey of 5-(4-methoxycyclohexyl)-2-propyloxane;4,5,6-trifluoro-7-propyl-9H-xanthene-3-carbaldehyde?
The InChIKey is XCJCOIGHFJBQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3O2.C15H28O2/c1-2-3-9-6-12-7-10-4-5-11(8-21)14(19)16(10)22-17(12)15(20)13(9)18;1-3-4-15-10-7-13(11-17-15)12-5-8-14(16-2)9-6-12/h4-6,8H,2-3,7H2,1H3;12-15H,3-11H2,1-2H3.
What are the key properties of 5-(4-methoxycyclohexyl)-2-propyloxane;4,5,6-trifluoro-7-propyl-9H-xanthene-3-carbaldehyde?
5-(4-methoxycyclohexyl)-2-propyloxane;4,5,6-trifluoro-7-propyl-9H-xanthene-3-carbaldehyde has a molecular weight of 546.67 g/mol, XLogP of 8.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxycyclohexyl)-2-propyloxane;4,5,6-trifluoro-7-propyl-9H-xanthene-3-carbaldehyde is sourced from PubChem (CID 144734076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).